Marvin  03221016152D          

 25 25  0  0  0  0            999 V2000
   -2.2982    0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0127    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0127   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2982   -0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5837   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5837    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2982    1.5911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8693    0.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8693   -0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1548   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5597   -0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9886   -0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7031   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4175   -0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1320   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8465   -0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5610   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2754   -0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9899   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7044   -0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4188   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1333   -0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8478   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5622   -0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <ID>
CHEBI:59112

> <NAME>
3-heptadecylcatechol

> <DEFINITION>
Catechol substituted at position 3 with a heptadecyl group.

> <STAR>
3

> <SYNONYM>
HDC; 3-n-heptadecylpyrocatechol; 3-n-heptadecylcatechol; 3-heptadecylpyrocatechol; 3-Heptadecyl-1,2-benzenediol

> <IUPAC_NAME>
3-heptadecylbenzene-1,2-diol

> <FORMULA>
C23H40O2

> <MASS>
348.56250

> <MONOISOTOPIC_MASS>
348.30283

> <CHARGE>
0

> <SMILES>
CCCCCCCCCCCCCCCCCc1cccc(O)c1O

> <INCHI>
InChI=1S/C23H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(24)23(21)25/h17,19-20,24-25H,2-16,18H2,1H3

> <INCHIKEY>
DXRKLUVKXMAMOV-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
2385701

> <CAS_REGISTRY_NUMBER>
5862-27-1

> <CHEMIDPLUS>
5862-27-1

> <PUBMED_CITATION>
3742608; 6231243

$$$$